GENERAL INFO

Title: 000141677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Br 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -285.100808189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6245 0.0402 -0.0005 2.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7312 -55.8348 -56.6692 1.0336 -0.0016 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -285.100836379 Eh
Zero-point correction 0.140663 Eh
Thermal correction to Energy 0.147148 Eh
Thermal correction to Enthalpy 0.148093 Eh
Thermal correction to Gibbs Free Energy 0.108970 Eh
Sum of electronic and zero-point Energies -284.960173 Eh
Sum of electronic and thermal Energies -284.953688 Eh
Sum of electronic and thermal Enthalpies -284.952744 Eh
Sum of electronic and thermal Free Energies -284.991866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6243 0.0530 0.0000 2.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1629 -55.7711 -56.6690 -0.8093 0.0000 -0.0001

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